LAMMPS (18 Feb 2013)
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  2 by 2 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms

pair_style	eam
pair_coeff	* * Ni_u3.eam

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

#region		void cylinder z 8 5 2.5 INF INF
#delete_atoms	region void

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

timestep	0.001
run		100
Memory usage per processor = 2.28043 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -8317.4367            0   -8263.8067   -7100.7667     19547.02 
      25    219.81848   -8272.1577            0   -8232.8615    5206.8057     19547.02 
      50          300   -8238.3413            0   -8184.7112    13308.809    19688.933 
      75    294.78636   -8232.2217            0   -8179.5237    13192.782    19748.176 
     100          300   -8248.1223            0   -8194.4923    7352.0246    19816.321 
Loop time of 0.0686595 on 4 procs for 100 steps with 1912 atoms

Pair  time (%) = 0.0607531 (88.4846)
Neigh time (%) = 0.00222272 (3.2373)
Comm  time (%) = 0.00375742 (5.47253)
Outpt time (%) = 9.59039e-05 (0.13968)
Other time (%) = 0.0018304 (2.66591)

Nlocal:    478 ave 490 max 466 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:    1036.25 ave 1046 max 1027 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    11488 ave 11948 max 11157 min
Histogram: 1 0 1 0 1 0 0 0 0 1

Total # of neighbors = 45952
Ave neighs/atom = 24.0335
Neighbor list builds = 4
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 100 dump.shear

#dump		1 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	1 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

reset_timestep	0
run		3000
Memory usage per processor = 2.28043 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0     302.4034   -8248.1223            0   -8212.0956    6393.6774     19845.81 
     100    291.62219   -8259.5645            0   -8224.8222    -1305.829    19874.353 
     200    293.37436   -8257.0158            0   -8222.0647   -803.21007    19965.105 
     300    305.94964   -8252.9337            0   -8216.4845    -1338.206    20062.042 
     400    309.97419   -8247.5911            0   -8210.6624   -1064.8166     20094.42 
     500     301.9509   -8239.3761            0   -8203.4033    794.43498    20172.617 
     600    302.22577   -8230.7201            0   -8194.7145    3984.6172     20265.23 
     700    296.33661   -8221.2208            0   -8185.9168     5407.761    20394.703 
     800    291.23709   -8207.8855            0   -8173.1891    10664.616     20510.74 
     900    297.90023   -8196.1342            0   -8160.6439     13966.21     20646.32 
    1000    301.54908   -8182.0178            0   -8146.0928    17938.624    20752.586 
    1100    309.01306   -8164.9485            0   -8128.1343    22821.748    20889.388 
    1200     301.9299   -8153.5108            0   -8117.5405    25613.387    21000.539 
    1300          300   -8143.4144            0    -8107.674    26662.495    21122.684 
    1400          300   -8136.3101            0   -8100.5697    26322.787      21254.6 
    1500          300   -8132.5702            0   -8096.8297    23577.661    21379.187 
    1600          300   -8129.9485            0   -8094.2081    20683.092    21497.667 
    1700          300   -8131.6622            0   -8095.9218    15384.841    21617.369 
    1800          300   -8149.3274            0    -8113.587    9702.6228    21738.292 
    1900          300   -8156.1594            0    -8120.419    9896.6056    21861.658 
    2000          300   -8162.0579            0   -8126.3174    8370.0255    21987.467 
    2100          300     -8164.32            0   -8128.5796    5207.4966    22105.947 
    2200    309.50383   -8171.5055            0   -8134.6328    263.16699    22234.198 
    2300          300    -8173.946            0   -8138.2056   -2861.1575    22346.571 
    2400          300   -8184.1165            0   -8148.3761   -6684.5831    22471.159 
    2500    308.09598   -8186.7631            0   -8150.0582   -8719.8136    22598.189 
    2600    293.95252   -8179.2012            0   -8144.1813   -8299.1668    22720.333 
    2700          300   -8173.1769            0   -8137.4365   -8570.4623    22831.485 
    2800    307.83907   -8172.8218            0   -8136.1475   -10364.571    22959.736 
    2900    299.48361   -8169.4289            0     -8133.75   -8567.3623    23079.438 
    3000          300    -8167.764            0   -8132.0236   -11479.844    23206.468 
Loop time of 2.15885 on 4 procs for 3000 steps with 1912 atoms

Pair  time (%) = 1.82294 (84.4405)
Neigh time (%) = 0.120942 (5.60215)
Comm  time (%) = 0.160872 (7.45178)
Outpt time (%) = 0.000615835 (0.0285261)
Other time (%) = 0.0534766 (2.47709)

Nlocal:    478 ave 510 max 443 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost:    1018.25 ave 1064 max 972 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    11225.8 ave 12344 max 10134 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 44903
Ave neighs/atom = 23.4848
Neighbor list builds = 226
Dangerous builds = 0
